logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC04891877

 MMsINC code: MMs00396147
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC)c1ccc(cc1)C
InChI:   InChI=1/C14H14N2O5S/c1-10-3-6-12(7-4-10)22(19,20)15-13-8-5-11(16(17)18)9-14(13)21-2/h3-9,15H,1-2H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.36125  SlogP: 2.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303891  Sterimol/B1: 2.69598  Sterimol/B2: 4.10861  Sterimol/B3: 6.09327
  Sterimol/B4: 6.67628  Sterimol/L: 12.9745 
 
 Surface and Volume Properties
  Accessible surface: 519.701  Positive charged surface: 271.588  Negative charged surface: 248.113  Volume: 273.25
  Hydrophobic surface: 353.345  Hydrophilic surface: 166.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.